Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.3909,-1.224,.3291;.5707,-1.5222,-.6769;-1.652,-1.1334,-.318;-.4462,-2.2795,1.2447;-.0112,.0141,.9689;-.5126,.1287,1.7999;2.2944,-2.0632,.0156;-1.1147,1.9272,-1.2778;1.7255,1.1833,-2.3449;-3.2684,1.2193,.8253;-2.5707,1.7971,.4582;2.0825,2.4008,-1.1293;2.4167,1.8804,-.3693;-3.1696,.4174,.3023;1.1913,2.6665,-.8683;-.93,2.2862,-.3849;-.5272,1.529,.0816;3.0297,-2.1489,.6347;2.5854,-2.353,1.4601;1.3991,.4406,-2.9017;1.3651,-.3051,-2.2957;2.674,.7812,1.0413;1.7356,.5391,1.1444;3.0934,-.0668,.8425;-1.2934,.8705,-2.7541;-.339,.7438,-2.9508;-1.5412,.0654,-2.2911;-1.9201,.1383,2.9999;-2.0848,-.8018,2.9001;-2.5018,.5695,2.3395; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1078.7589427441 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.970e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.035 sec Total time needed 0.051 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.3909,-1.224,.3291;.5707,-1.5222,-.6769;-1.652,-1.1334,-.318;-.4462,-2.2795,1.2447;-.0112,.0141,.9689;-.5126,.1287,1.7999;2.2944,-2.0632,.0156;-1.1147,1.9272,-1.2778;1.7255,1.1833,-2.3449;-3.2684,1.2193,.8253;-2.5707,1.7971,.4582;2.0825,2.4008,-1.1293;2.4167,1.8804,-.3693;-3.1696,.4174,.3023;1.1913,2.6665,-.8683;-.93,2.2862,-.3849;-.5272,1.529,.0816;3.0297,-2.1489,.6347;2.5854,-2.353,1.4601;1.3991,.4406,-2.9017;1.3651,-.3051,-2.2957;2.674,.7812,1.0413;1.7356,.5391,1.1444;3.0934,-.0668,.8425;-1.2934,.8705,-2.7541;-.339,.7438,-2.9508;-1.5412,.0654,-2.2911;-1.9201,.1383,2.9999;-2.0848,-.8018,2.9001;-2.5018,.5695,2.3395; -1010.04934290 1078.75894274 -2088.80828564 -3566.20817530 1477.39988966 -2014.06334416 1004.01400126 2.00601121 60.999926551044 60.999926551044 121.999853102089 -64.207273795488 -5.520777113318 -69.728050908806 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -678.5996 -678.3269 -678.1270 -527.4023 -527.2352 -527.2145 -526.7912 -526.7480 -526.7140 -526.7071 -526.6808 -526.6618 -188.6776 -32.2605 -31.0551 -30.8466 -27.4631 -27.4438 -27.1024 -27.0417 -26.8374 -26.7386 -26.4926 -26.4117 -26.1915 -14.0368 -13.1699 -13.0987 -12.9154 -12.7680 -12.5919 -12.5798 -12.5506 -12.4342 -12.3344 -11.8352 -11.7124 -10.1830 -9.9074 -9.6813 -9.5344 -9.4782 -9.3731 -9.2669 -9.1407 -9.0589 -8.8787 -8.7379 -8.5078 -8.4581 -8.2214 -7.7342 -7.1483 -7.0989 -6.8920 -6.7076 -6.6575 -6.6413 -6.5348 -6.4653 -6.3403 5.5677 6.4047 6.7778 7.6206 7.8436 8.6462 8.9354 9.1719 9.8869 10.0404 10.7553 11.0948 11.3708 11.5902 11.8015 11.9059 12.3215 12.4050 12.6174 12.9240 14.2722 16.1316 16.8586 17.3652 18.2718 25.6410 25.7638 25.9034 26.0644 26.6452 27.1457 27.5036 27.8698 27.9770 28.3571 28.8340 29.0116 29.1993 29.3670 29.7210 29.8976 30.1793 30.2502 30.3591 30.8499 31.2435 31.3338 31.5949 31.8858 32.1748 32.8459 32.9271 33.2528 33.5543 33.8147 33.9248 34.0384 34.4172 34.6553 34.9398 35.2358 35.3830 35.7699 36.1501 36.3373 36.5537 36.9269 37.0319 37.3274 38.0883 38.6567 38.9210 39.5091 39.7942 40.2335 40.7856 40.9012 41.5750 41.9924 42.4402 42.7951 43.5390 43.7525 44.1421 44.9597 45.7773 48.3244 49.2746 49.6308 50.3512 50.6311 50.9659 51.1845 51.3286 51.4625 51.5223 51.6714 51.7000 51.7398 51.8082 51.8593 52.0069 52.0817 52.1720 52.2319 52.2654 52.3487 52.3929 52.5174 52.5614 52.6326 52.9694 53.1080 53.1557 53.3136 53.4377 54.1101 54.9322 55.4462 55.8533 56.1315 57.1609 57.2560 57.8049 57.8877 58.2298 58.8065 60.0311 60.5132 66.5802 68.7416 69.4734 70.1894 70.3921 70.7961 71.1815 71.3357 71.7041 72.5053 72.8146 73.6088 75.0543 76.0194 76.4056 76.7363 77.0995 77.3124 77.6094 78.0353 78.4461 78.6447 88.5860 90.8357 92.0181 92.5267 274.0567 690.7429 692.6077 692.8612 695.2756 696.2271 696.6704 698.2575 698.9106 700.1126 893.9634 894.5211 902.2851 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.684416 -0.420271 -0.421206 -0.402039 -0.785609 0.463036 0.451921 0.434630 0.446050 -0.874650 0.441184 -0.893256 0.444628 0.427076 0.421551 -0.912262 0.445157 -0.857288 0.420168 -0.891244 0.423102 -0.897620 0.450864 0.422860 -0.886382 0.443370 0.424300 -0.865442 0.420700 0.442256 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3156 9.4203 9.4212 9.4020 8.7856 0.5370 0.5481 0.5654 0.5539 8.8747 0.5588 8.8933 0.5554 0.5729 0.5784 8.9123 0.5548 8.8573 0.5798 8.8912 0.5769 8.8976 0.5491 0.5771 8.8864 0.5566 0.5757 8.8654 0.5793 0.5577 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6844 -0.4203 -0.4212 -0.4020 -0.7856 0.4630 0.4519 0.4346 0.4461 -0.8747 0.4412 -0.8933 0.4446 0.4271 0.4216 -0.9123 0.4452 -0.8573 0.4202 -0.8912 0.4231 -0.8976 0.4509 0.4229 -0.8864 0.4434 0.4243 -0.8654 0.4207 0.4423 3.6869 0.9920 0.9819 1.0000 1.8635 0.8004 0.8088 0.8395 0.8296 1.6632 0.8305 1.6436 0.8288 0.8164 0.8333 1.6471 0.8228 1.6574 0.8060 1.6446 0.8232 1.6378 0.8149 0.8351 1.6467 0.8316 0.8181 1.6628 0.8083 0.8302 3.6869 0.9920 0.9819 1.0000 1.8635 0.8004 0.8088 0.8395 0.8296 1.6632 0.8305 1.6436 0.8288 0.8164 0.8333 1.6471 0.8228 1.6574 0.8060 1.6446 0.8232 1.6378 0.8149 0.8351 1.6467 0.8316 0.8181 1.6628 0.8083 0.8302 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8205 0.8659 0.9530 0.9008 0.6632 0.1226 0.1121 0.1318 0.7248 0.6883 0.1501 0.1619 0.6688 0.6975 0.7732 0.1476 0.1339 0.6831 0.7526 0.1456 0.6869 0.8037 0.7694 0.1609 0.6967 0.7482 0.6721 0.7762 0.7971 0.6823 0 1 0 2 0 3 0 4 4 5 4 16 4 22 5 27 6 17 7 15 7 24 8 11 8 19 9 10 9 13 9 29 10 15 11 12 11 14 12 21 15 16 17 18 19 20 19 25 21 22 21 23 24 25 24 26 27 28 27 29 -0.013468465 -1009.954480536560 3.82009 -4.33567 -0.51558 13.12507 -14.43424 -1.30918 -1.26222 1.98471 0.72248 1.58169 4.02034 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.3901,-1.2261,.328;.5727,-1.5231,-.6776;-1.6509,-1.1365,-.3202;-.4456,-2.2814,1.2435;-.0121,.0122,.9694;-.5134,.1256,1.8008;2.2941,-2.0655,.0165;-1.1121,1.9287,-1.2779;1.7252,1.1836,-2.3456;-3.2703,1.2174,.8251;-2.5754,1.7989,.4592;2.0844,2.4009,-1.1302;2.4157,1.8809,-.3689;-3.1667,.4169,.3013;1.1924,2.6664,-.8723;-.9324,2.2867,-.3835;-.527,1.5304,.0815;3.0316,-2.1509,.6337;2.5892,-2.3532,1.4608;1.3995,.4402,-2.9021;1.3665,-.3052,-2.2955;2.6737,.7813,1.0425;1.7355,.5396,1.146;3.0917,-.0666,.8424;-1.2945,.8723,-2.7537;-.3397,.7459,-2.9501;-1.5434,.0665,-2.2917;-1.9201,.1414,3.0006;-2.0868,-.799,2.9032;-2.5023,.5721,2.3403; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1078.3933156948 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.974e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.377 sec Total time needed 0.390 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.3901,-1.2261,.328;.5727,-1.5231,-.6776;-1.6509,-1.1365,-.3202;-.4456,-2.2814,1.2435;-.0121,.0122,.9694;-.5134,.1256,1.8008;2.2941,-2.0655,.0165;-1.1121,1.9287,-1.2779;1.7252,1.1836,-2.3456;-3.2703,1.2174,.8251;-2.5754,1.7989,.4592;2.0844,2.4009,-1.1302;2.4157,1.8809,-.3689;-3.1667,.4169,.3013;1.1924,2.6664,-.8723;-.9324,2.2867,-.3835;-.527,1.5304,.0815;3.0316,-2.1509,.6337;2.5892,-2.3532,1.4608;1.3995,.4402,-2.9021;1.3665,-.3052,-2.2955;2.6737,.7813,1.0425;1.7355,.5396,1.146;3.0917,-.0666,.8424;-1.2945,.8723,-2.7537;-.3397,.7459,-2.9501;-1.5434,.0665,-2.2917;-1.9201,.1414,3.0006;-2.0868,-.799,2.9032;-2.5023,.5721,2.3403; -1010.04922683 1078.39331569 -2088.44254253 -3565.47540700 1477.03286447 -2014.05846704 1004.00924020 2.00601587 60.999931017720 60.999931017720 121.999862035441 -64.206620000597 -5.520604419690 -69.727224420287 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -678.6006 -678.3244 -678.1247 -527.3999 -527.2373 -527.2147 -526.7836 -526.7535 -526.7149 -526.7095 -526.6854 -526.6720 -188.6776 -32.2575 -31.0537 -30.8439 -27.4626 -27.4380 -27.1034 -27.0434 -26.8404 -26.7390 -26.4977 -26.4100 -26.1938 -14.0326 -13.1625 -13.0965 -12.9143 -12.7673 -12.5936 -12.5818 -12.5502 -12.4334 -12.3365 -11.8321 -11.7105 -10.1805 -9.9051 -9.6829 -9.5327 -9.4780 -9.3734 -9.2701 -9.1394 -9.0600 -8.8802 -8.7412 -8.5083 -8.4620 -8.2195 -7.7300 -7.1471 -7.0994 -6.8922 -6.7058 -6.6607 -6.6445 -6.5337 -6.4682 -6.3483 5.5638 6.4015 6.7698 7.6122 7.8417 8.6442 8.9295 9.1724 9.8816 10.0357 10.7545 11.0904 11.3618 11.5881 11.7980 11.8968 12.3223 12.4006 12.6079 12.9191 14.2675 16.1268 16.8561 17.3641 18.2696 25.6439 25.7599 25.9028 26.0632 26.6418 27.1417 27.5016 27.8705 27.9726 28.3511 28.8347 29.0075 29.1959 29.3651 29.7168 29.8964 30.1791 30.2555 30.3596 30.8528 31.2436 31.3358 31.5919 31.8797 32.1709 32.8417 32.9274 33.2480 33.5589 33.8086 33.9192 34.0405 34.4073 34.6447 34.9370 35.2286 35.3737 35.7653 36.1424 36.3278 36.5503 36.9205 37.0220 37.3259 38.0789 38.6531 38.9146 39.5046 39.7824 40.2270 40.7838 40.8971 41.5711 42.0055 42.4314 42.8037 43.5372 43.7439 44.1435 44.9656 45.7819 48.3226 49.2642 49.6304 50.3511 50.6370 50.9648 51.1829 51.3279 51.4619 51.5227 51.6709 51.6970 51.7381 51.8074 51.8569 52.0039 52.0774 52.1720 52.2255 52.2630 52.3446 52.3936 52.5151 52.5579 52.6294 52.9650 53.1040 53.1488 53.3113 53.4313 54.1097 54.9291 55.4375 55.8480 56.1393 57.1522 57.2459 57.7963 57.8893 58.2247 58.7974 60.0256 60.5094 66.5647 68.7424 69.4636 70.1733 70.3866 70.7925 71.1634 71.3176 71.7003 72.4930 72.8043 73.5943 75.0446 76.0243 76.3973 76.7261 77.0893 77.3130 77.5876 78.0254 78.4204 78.6276 88.5735 90.8272 92.0126 92.5249 274.0450 690.7372 692.6033 692.8615 695.2618 696.2216 696.6638 698.2536 698.8929 700.0998 893.9477 894.5175 902.2735 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.684805 -0.420471 -0.421214 -0.401978 -0.785852 0.463004 0.451953 0.434520 0.445867 -0.874720 0.441395 -0.892862 0.444684 0.427205 0.421238 -0.912276 0.444915 -0.857235 0.419947 -0.891188 0.423193 -0.897436 0.450753 0.422790 -0.886235 0.443249 0.424381 -0.865290 0.420520 0.442336 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3152 9.4205 9.4212 9.4020 8.7859 0.5370 0.5480 0.5655 0.5541 8.8747 0.5586 8.8929 0.5553 0.5728 0.5788 8.9123 0.5551 8.8572 0.5801 8.8912 0.5768 8.8974 0.5492 0.5772 8.8862 0.5568 0.5756 8.8653 0.5795 0.5577 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6848 -0.4205 -0.4212 -0.4020 -0.7859 0.4630 0.4520 0.4345 0.4459 -0.8747 0.4414 -0.8929 0.4447 0.4272 0.4212 -0.9123 0.4449 -0.8572 0.4199 -0.8912 0.4232 -0.8974 0.4508 0.4228 -0.8862 0.4432 0.4244 -0.8653 0.4205 0.4423 3.6864 0.9918 0.9819 1.0000 1.8631 0.8005 0.8088 0.8396 0.8297 1.6633 0.8302 1.6439 0.8288 0.8164 0.8335 1.6467 0.8230 1.6573 0.8061 1.6446 0.8231 1.6379 0.8150 0.8352 1.6469 0.8317 0.8180 1.6629 0.8083 0.8301 3.6864 0.9918 0.9819 1.0000 1.8631 0.8005 0.8088 0.8396 0.8297 1.6633 0.8302 1.6439 0.8288 0.8164 0.8335 1.6467 0.8230 1.6573 0.8061 1.6446 0.8231 1.6379 0.8150 0.8352 1.6469 0.8317 0.8180 1.6629 0.8083 0.8301 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.8200 0.8659 0.9532 0.9009 0.6630 0.1222 0.1121 0.1319 0.7246 0.6884 0.1501 0.1618 0.6690 0.6980 0.7731 0.1476 0.1332 0.6832 0.7530 0.1455 0.6875 0.8039 0.7693 0.1607 0.6969 0.7483 0.6723 0.7762 0.7974 0.6823 0 1 0 2 0 3 0 4 4 5 4 16 4 22 5 27 6 17 7 15 7 24 8 11 8 19 9 10 9 13 9 29 10 15 11 12 11 14 12 21 15 16 17 18 19 20 19 25 21 22 21 23 24 25 24 26 27 28 27 29 -0.013458919 -1009.954504182225 3.81173 -4.32875 -0.51702 13.14756 -14.44876 -1.30120 -1.25076 1.97410 0.72333 1.57595 4.00576 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.3886,-1.2324,.3251;.5785,-1.5265,-.6786;-1.6477,-1.1449,-.3272;-.4451,-2.2876,1.2403;-.0146,.0065,.97;-.5167,.1184,1.8017;2.2934,-2.0726,.0193;-1.118,1.929,-1.2738;1.7295,1.1823,-2.3468;-3.2733,1.2141,.8232;-2.5824,1.8013,.4605;2.0859,2.4017,-1.1324;2.4141,1.8823,-.3696;-3.1581,.4148,.3003;1.1933,2.6672,-.8771;-.9284,2.2924,-.3837;-.53,1.5346,.0837;3.037,-2.1535,.6313;2.6009,-2.3554,1.4623;1.4004,.4406,-2.9035;1.3695,-.3058,-2.2978;2.6718,.7821,1.0451;1.7342,.5395,1.1507;3.0878,-.065,.8411;-1.2953,.8787,-2.7525;-.3412,.7473,-2.9507;-1.5501,.0722,-2.2934;-1.9202,.1505,3.0026;-2.0941,-.7904,2.9135;-2.503,.5791,2.3415; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1077.4958979167 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.984e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.031 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.3886,-1.2324,.3251;.5785,-1.5265,-.6786;-1.6477,-1.1449,-.3272;-.4451,-2.2876,1.2403;-.0146,.0065,.97;-.5167,.1184,1.8017;2.2934,-2.0726,.0193;-1.118,1.929,-1.2738;1.7295,1.1823,-2.3468;-3.2733,1.2141,.8232;-2.5824,1.8013,.4605;2.0859,2.4017,-1.1324;2.4141,1.8823,-.3696;-3.1581,.4148,.3003;1.1933,2.6672,-.8771;-.9284,2.2924,-.3837;-.53,1.5346,.0837;3.037,-2.1535,.6313;2.6009,-2.3554,1.4623;1.4004,.4406,-2.9035;1.3695,-.3058,-2.2978;2.6718,.7821,1.0451;1.7342,.5395,1.1507;3.0878,-.065,.8411;-1.2953,.8787,-2.7525;-.3412,.7473,-2.9507;-1.5501,.0722,-2.2934;-1.9202,.1505,3.0026;-2.0941,-.7904,2.9135;-2.503,.5791,2.3415; -1010.04892310 1077.49589792 -2087.54482101 -3563.69095278 1476.14613177 -2014.05015146 1004.00122836 2.00602359 60.999937012505 60.999937012505 121.999874025011 -64.205381703028 -5.520203141042 -69.725584844070 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -678.5941 -678.3243 -678.1196 -527.3976 -527.2562 -527.2421 -526.7724 -526.7625 -526.7139 -526.7015 -526.6793 -526.6620 -188.6769 -32.2487 -31.0471 -30.8409 -27.4789 -27.4243 -27.1045 -27.0541 -26.8368 -26.7320 -26.4981 -26.3982 -26.1899 -14.0230 -13.1474 -13.1017 -12.9286 -12.7550 -12.5858 -12.5751 -12.5398 -12.4297 -12.3292 -11.8251 -11.7034 -10.1735 -9.8998 -9.6999 -9.5269 -9.4738 -9.3730 -9.2679 -9.1455 -9.0555 -8.8777 -8.7405 -8.5101 -8.4569 -8.2159 -7.7209 -7.1468 -7.1115 -6.9065 -6.7042 -6.6579 -6.6377 -6.5308 -6.4683 -6.3400 5.5561 6.3867 6.7575 7.6047 7.8336 8.6453 8.9215 9.1723 9.8801 10.0183 10.7458 11.0786 11.3505 11.5903 11.7747 11.8922 12.3180 12.3904 12.5918 12.9151 14.2562 16.1158 16.8480 17.3593 18.2621 25.6470 25.7506 25.9074 26.0672 26.6547 27.1248 27.5103 27.8670 27.9751 28.3287 28.8358 29.0048 29.2068 29.3784 29.7146 29.8936 30.1880 30.2579 30.3665 30.8473 31.2406 31.3431 31.5820 31.8823 32.1828 32.8384 32.9365 33.2471 33.5565 33.7986 33.8968 34.0389 34.4026 34.6280 34.9201 35.2159 35.3543 35.7533 36.1155 36.3007 36.5353 36.9094 36.9940 37.3227 38.0588 38.6464 38.8859 39.4908 39.7693 40.2014 40.7796 40.8821 41.5735 42.0178 42.4305 42.8325 43.5544 43.7641 44.1358 44.9660 45.7827 48.3225 49.2446 49.6292 50.3420 50.6462 50.9451 51.1700 51.3265 51.4604 51.5231 51.6744 51.7009 51.7346 51.8123 51.8416 52.0074 52.0762 52.1729 52.2305 52.2606 52.3504 52.3880 52.4925 52.5546 52.6354 52.9750 53.1017 53.1420 53.3035 53.4190 54.1155 54.9371 55.4206 55.8393 56.1559 57.1470 57.2263 57.7760 57.8765 58.2054 58.7822 60.0269 60.4991 66.5301 68.7346 69.4279 70.1458 70.3808 70.7843 71.1526 71.2715 71.7009 72.4725 72.7853 73.5495 75.0272 75.9884 76.3808 76.7223 77.0483 77.2459 77.5887 78.0229 78.4016 78.5997 88.5448 90.8006 92.0004 92.5229 274.0178 690.7152 692.5926 692.8637 695.2479 696.1917 696.6493 698.2255 698.8917 700.0678 893.9065 894.5013 902.2405 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.685676 -0.420941 -0.421401 -0.401739 -0.786313 0.462812 0.452166 0.434504 0.445883 -0.873993 0.440761 -0.892910 0.444421 0.427567 0.421557 -0.911953 0.444189 -0.857346 0.419405 -0.891252 0.423188 -0.896959 0.450550 0.422606 -0.885972 0.443573 0.424152 -0.864697 0.420106 0.442358 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3143 9.4209 9.4214 9.4017 8.7863 0.5372 0.5478 0.5655 0.5541 8.8740 0.5592 8.8929 0.5556 0.5724 0.5784 8.9120 0.5558 8.8573 0.5806 8.8913 0.5768 8.8970 0.5494 0.5774 8.8860 0.5564 0.5758 8.8647 0.5799 0.5576 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6857 -0.4209 -0.4214 -0.4017 -0.7863 0.4628 0.4522 0.4345 0.4459 -0.8740 0.4408 -0.8929 0.4444 0.4276 0.4216 -0.9120 0.4442 -0.8573 0.4194 -0.8913 0.4232 -0.8970 0.4506 0.4226 -0.8860 0.4436 0.4242 -0.8647 0.4201 0.4424 3.6851 0.9913 0.9817 1.0003 1.8624 0.8007 0.8087 0.8396 0.8296 1.6640 0.8305 1.6439 0.8289 0.8162 0.8333 1.6466 0.8237 1.6568 0.8064 1.6444 0.8230 1.6382 0.8151 0.8353 1.6471 0.8314 0.8181 1.6634 0.8084 0.8300 3.6851 0.9913 0.9817 1.0003 1.8624 0.8007 0.8087 0.8396 0.8296 1.6640 0.8305 1.6439 0.8289 0.8162 0.8333 1.6466 0.8237 1.6568 0.8064 1.6444 0.8230 1.6382 0.8151 0.8353 1.6471 0.8314 0.8181 1.6634 0.8084 0.8300 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8190 0.8655 0.9541 0.9015 0.6629 0.1214 0.1117 0.1320 0.7240 0.6883 0.1503 0.1617 0.6691 0.6997 0.7725 0.1473 0.1318 0.6839 0.7527 0.1450 0.6892 0.8044 0.7695 0.1604 0.6976 0.7487 0.6723 0.7765 0.7981 0.6824 0 1 0 2 0 3 0 4 4 5 4 16 4 22 5 27 6 17 7 15 7 24 8 11 8 19 9 10 9 13 9 29 10 15 11 12 11 14 12 21 15 16 17 18 19 20 19 25 21 22 21 23 24 25 24 26 27 28 27 29 -0.013433169 -1009.954531223603 3.77516 -4.31705 -0.54189 13.19245 -14.49551 -1.30306 -1.20989 1.94802 0.73812 1.59262 4.04811 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.3893,-1.2324,.3255;.578,-1.5268,-.6777;-1.648,-1.1439,-.3274;-.4464,-2.2881,1.24;-.015,.0063,.9697;-.5174,.1191,1.8009;2.2938,-2.0715,.0195;-1.114,1.9309,-1.2755;1.7289,1.1823,-2.3475;-3.2734,1.2126,.8226;-2.5825,1.8002,.4605;2.0856,2.4014,-1.1325;2.4149,1.8822,-.37;-3.1568,.4126,.3006;1.1934,2.6674,-.8758;-.9296,2.2924,-.3835;-.5295,1.5352,.0836;3.0372,-2.153,.6311;2.6016,-2.3561,1.462;1.3998,.4405,-2.904;1.3685,-.3057,-2.2982;2.6713,.7819,1.0454;1.7336,.5391,1.1499;3.0881,-.065,.8404;-1.2955,.8782,-2.7518;-.3413,.7487,-2.9494;-1.5485,.0714,-2.2931;-1.9202,.1509,3.003;-2.0954,-.7894,2.9153;-2.5029,.5792,2.3416; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1077.5415356827 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.983e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.023 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.3893,-1.2324,.3255;.578,-1.5268,-.6777;-1.648,-1.1439,-.3274;-.4464,-2.2881,1.24;-.015,.0063,.9697;-.5174,.1191,1.8009;2.2938,-2.0715,.0195;-1.114,1.9309,-1.2755;1.7289,1.1823,-2.3475;-3.2734,1.2126,.8226;-2.5825,1.8002,.4605;2.0856,2.4014,-1.1325;2.4149,1.8822,-.37;-3.1568,.4126,.3006;1.1934,2.6674,-.8758;-.9296,2.2924,-.3835;-.5295,1.5352,.0836;3.0372,-2.153,.6311;2.6016,-2.3561,1.462;1.3998,.4405,-2.904;1.3685,-.3057,-2.2982;2.6713,.7819,1.0454;1.7336,.5391,1.1499;3.0881,-.065,.8404;-1.2955,.8782,-2.7518;-.3413,.7487,-2.9494;-1.5485,.0714,-2.2931;-1.9202,.1509,3.003;-2.0954,-.7894,2.9153;-2.5029,.5792,2.3416; -1010.04895114 1077.54153568 -2087.59048682 -3563.78072555 1476.19023873 -2014.05233062 1004.00337948 2.00602147 60.999935904811 60.999935904811 121.999871809622 -64.205723120405 -5.520247225026 -69.725970345431 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -678.5923 -678.3234 -678.1189 -527.3953 -527.2529 -527.2371 -526.7707 -526.7587 -526.7139 -526.7046 -526.6819 -526.6673 -188.6747 -32.2482 -31.0457 -30.8405 -27.4765 -27.4273 -27.1055 -27.0530 -26.8376 -26.7334 -26.4984 -26.4013 -26.1913 -14.0238 -13.1515 -13.1025 -12.9254 -12.7567 -12.5877 -12.5769 -12.5411 -12.4308 -12.3317 -11.8254 -11.7029 -10.1728 -9.8990 -9.6964 -9.5251 -9.4739 -9.3737 -9.2687 -9.1442 -9.0558 -8.8781 -8.7406 -8.5090 -8.4583 -8.2150 -7.7215 -7.1462 -7.1092 -6.9044 -6.7033 -6.6597 -6.6399 -6.5301 -6.4689 -6.3438 5.5579 6.3897 6.7583 7.6058 7.8353 8.6470 8.9225 9.1722 9.8813 10.0189 10.7474 11.0808 11.3501 11.5895 11.7759 11.8890 12.3188 12.3938 12.5930 12.9128 14.2605 16.1213 16.8505 17.3609 18.2645 25.6475 25.7557 25.9074 26.0677 26.6506 27.1267 27.5064 27.8699 27.9744 28.3344 28.8375 29.0054 29.2039 29.3766 29.7168 29.8943 30.1865 30.2595 30.3617 30.8489 31.2413 31.3392 31.5826 31.8817 32.1788 32.8389 32.9377 33.2493 33.5632 33.8016 33.8971 34.0413 34.4012 34.6283 34.9240 35.2195 35.3522 35.7528 36.1180 36.3025 36.5401 36.9097 36.9962 37.3252 38.0584 38.6442 38.8847 39.4927 39.7684 40.1998 40.7790 40.8803 41.5731 42.0156 42.4336 42.8419 43.5596 43.7563 44.1423 44.9724 45.7850 48.3264 49.2539 49.6284 50.3433 50.6464 50.9501 51.1706 51.3280 51.4608 51.5236 51.6741 51.6994 51.7340 51.8136 51.8449 52.0075 52.0758 52.1722 52.2281 52.2605 52.3463 52.3887 52.4989 52.5557 52.6355 52.9735 53.1033 53.1438 53.3052 53.4203 54.1133 54.9351 55.4240 55.8385 56.1573 57.1475 57.2243 57.7738 57.8827 58.2082 58.7776 60.0213 60.4959 66.5425 68.7367 69.4308 70.1543 70.3758 70.7872 71.1499 71.2807 71.6887 72.4750 72.7852 73.5513 75.0334 75.9966 76.3927 76.7287 77.0517 77.2695 77.5858 78.0124 78.4021 78.5957 88.5527 90.8066 92.0069 92.5250 274.0261 690.7175 692.5956 692.8655 695.2494 696.1958 696.6502 698.2215 698.8867 700.0698 893.9077 894.5019 902.2434 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.685508 -0.420948 -0.421379 -0.401655 -0.786099 0.462835 0.452162 0.434576 0.445873 -0.874211 0.440906 -0.892837 0.444424 0.427658 0.421423 -0.911975 0.444115 -0.857369 0.419434 -0.891173 0.423197 -0.897046 0.450598 0.422606 -0.886034 0.443446 0.424292 -0.864702 0.420096 0.442279 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3145 9.4209 9.4214 9.4017 8.7861 0.5372 0.5478 0.5654 0.5541 8.8742 0.5591 8.8928 0.5556 0.5723 0.5786 8.9120 0.5559 8.8574 0.5806 8.8912 0.5768 8.8970 0.5494 0.5774 8.8860 0.5566 0.5757 8.8647 0.5799 0.5577 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6855 -0.4209 -0.4214 -0.4017 -0.7861 0.4628 0.4522 0.4346 0.4459 -0.8742 0.4409 -0.8928 0.4444 0.4277 0.4214 -0.9120 0.4441 -0.8574 0.4194 -0.8912 0.4232 -0.8970 0.4506 0.4226 -0.8860 0.4434 0.4243 -0.8647 0.4201 0.4423 3.6852 0.9912 0.9817 1.0004 1.8626 0.8007 0.8087 0.8395 0.8296 1.6639 0.8303 1.6439 0.8289 0.8162 0.8334 1.6465 0.8237 1.6568 0.8064 1.6446 0.8230 1.6381 0.8151 0.8353 1.6471 0.8315 0.8181 1.6633 0.8083 0.8301 3.6852 0.9912 0.9817 1.0004 1.8626 0.8007 0.8087 0.8395 0.8296 1.6639 0.8303 1.6439 0.8289 0.8162 0.8334 1.6465 0.8237 1.6568 0.8064 1.6446 0.8230 1.6381 0.8151 0.8353 1.6471 0.8315 0.8181 1.6633 0.8083 0.8301 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.8190 0.8653 0.9543 0.9018 0.6629 0.1213 0.1118 0.1320 0.7240 0.6882 0.1503 0.1616 0.6692 0.6997 0.7723 0.1475 0.1317 0.6839 0.7528 0.1451 0.6893 0.8045 0.7695 0.1604 0.6975 0.7487 0.6724 0.7763 0.7982 0.6824 0 1 0 2 0 3 0 4 4 5 4 16 4 22 5 27 6 17 7 15 7 24 8 11 8 19 9 10 9 13 9 29 10 15 11 12 11 14 12 21 15 16 17 18 19 20 19 25 21 22 21 23 24 25 24 26 27 28 27 29 -0.013434298 -1009.954542672667 3.78765 -4.32145 -0.53381 13.19555 -14.49581 -1.30026 -1.21168 1.94947 0.73778 1.58743 4.03493 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.3907,-1.2323,.3258;.577,-1.5264,-.6767;-1.649,-1.142,-.3279;-.4489,-2.2896,1.2382;-.0162,.0056,.9698;-.5184,.1192,1.8005;2.2944,-2.0685,.0197;-1.1116,1.9339,-1.2763;1.7252,1.1832,-2.3487;-3.271,1.2081,.8212;-2.5834,1.798,.4565;2.0854,2.4006,-1.132;2.4154,1.882,-.3694;-3.1533,.4072,.3004;1.1933,2.6673,-.875;-.9285,2.293,-.3829;-.5266,1.5357,.0825;3.038,-2.1525,.6296;2.6046,-2.3562,1.461;1.3995,.4397,-2.9048;1.3661,-.3054,-2.2979;2.6702,.7806,1.045;1.7321,.5379,1.1478;3.0887,-.0664,.8415;-1.2943,.8788,-2.7505;-.3406,.7494,-2.9485;-1.5457,.0724,-2.2913;-1.9206,.1534,3.0045;-2.0975,-.7861,2.9208;-2.504,.5799,2.3425; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1077.7152371893 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.979e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.023 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.3907,-1.2323,.3258;.577,-1.5264,-.6767;-1.649,-1.142,-.3279;-.4489,-2.2896,1.2382;-.0162,.0056,.9698;-.5184,.1192,1.8005;2.2944,-2.0685,.0197;-1.1116,1.9339,-1.2763;1.7252,1.1832,-2.3487;-3.271,1.2081,.8212;-2.5834,1.798,.4565;2.0854,2.4006,-1.132;2.4154,1.882,-.3694;-3.1533,.4072,.3004;1.1933,2.6673,-.875;-.9285,2.293,-.3829;-.5266,1.5357,.0825;3.038,-2.1525,.6296;2.6046,-2.3562,1.461;1.3995,.4397,-2.9048;1.3661,-.3054,-2.2979;2.6702,.7806,1.045;1.7321,.5379,1.1478;3.0887,-.0664,.8415;-1.2943,.8788,-2.7505;-.3406,.7494,-2.9485;-1.5457,.0724,-2.2913;-1.9206,.1534,3.0045;-2.0975,-.7861,2.9208;-2.504,.5799,2.3425; -1010.04903679 1077.71523719 -2087.76427398 -3564.12995327 1476.36567929 -2014.05940572 1004.01036893 2.00601455 60.999931704644 60.999931704644 121.999863409289 -64.206640792771 -5.520380994520 -69.727021787291 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -678.5887 -678.3232 -678.1153 -527.3974 -527.2489 -527.2313 -526.7721 -526.7598 -526.7142 -526.7064 -526.6802 -526.6683 -188.6699 -32.2475 -31.0436 -30.8386 -27.4744 -27.4347 -27.1074 -27.0507 -26.8381 -26.7347 -26.4973 -26.4057 -26.1927 -14.0263 -13.1617 -13.1048 -12.9232 -12.7602 -12.5910 -12.5805 -12.5425 -12.4319 -12.3321 -11.8256 -11.7018 -10.1717 -9.8975 -9.6951 -9.5228 -9.4732 -9.3736 -9.2680 -9.1408 -9.0549 -8.8792 -8.7380 -8.5070 -8.4586 -8.2126 -7.7228 -7.1476 -7.1088 -6.9005 -6.7031 -6.6607 -6.6410 -6.5288 -6.4689 -6.3461 5.5614 6.3935 6.7601 7.6098 7.8397 8.6531 8.9253 9.1774 9.8887 10.0185 10.7528 11.0863 11.3495 11.5899 11.7788 11.8902 12.3218 12.3993 12.5920 12.9125 14.2716 16.1347 16.8541 17.3653 18.2710 25.6469 25.7595 25.9102 26.0716 26.6468 27.1318 27.5031 27.8718 27.9785 28.3356 28.8422 29.0093 29.1998 29.3745 29.7197 29.8961 30.1838 30.2581 30.3563 30.8524 31.2419 31.3300 31.5852 31.8831 32.1755 32.8437 32.9380 33.2555 33.5731 33.8083 33.8991 34.0532 34.4055 34.6349 34.9283 35.2278 35.3536 35.7533 36.1219 36.3040 36.5414 36.9121 36.9953 37.3296 38.0637 38.6405 38.8855 39.4971 39.7651 40.1993 40.7821 40.8793 41.5684 42.0133 42.4367 42.8599 43.5651 43.7576 44.1573 44.9836 45.7970 48.3314 49.2757 49.6297 50.3456 50.6490 50.9562 51.1725 51.3311 51.4608 51.5217 51.6734 51.6982 51.7360 51.8154 51.8531 52.0093 52.0745 52.1751 52.2288 52.2619 52.3459 52.3911 52.5027 52.5595 52.6357 52.9747 53.1069 53.1477 53.3069 53.4210 54.1108 54.9351 55.4274 55.8409 56.1632 57.1479 57.2237 57.7726 57.8841 58.2195 58.7751 60.0264 60.4910 66.5740 68.7362 69.4312 70.1644 70.3798 70.7913 71.1552 71.3067 71.6833 72.4776 72.7846 73.5436 75.0485 75.9997 76.4174 76.7432 77.0710 77.3020 77.5843 78.0053 78.4093 78.6018 88.5705 90.8163 92.0243 92.5301 274.0434 690.7225 692.6024 692.8717 695.2563 696.1984 696.6520 698.2227 698.8851 700.0728 893.9069 894.5061 902.2488 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.685132 -0.420881 -0.421421 -0.401433 -0.785747 0.463041 0.452310 0.434594 0.445836 -0.874625 0.440993 -0.892888 0.444507 0.427920 0.421276 -0.911910 0.444142 -0.857499 0.419480 -0.891102 0.423265 -0.897204 0.450620 0.422574 -0.886305 0.443278 0.424473 -0.864854 0.419964 0.442464 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3149 9.4209 9.4214 9.4014 8.7857 0.5370 0.5477 0.5654 0.5542 8.8746 0.5590 8.8929 0.5555 0.5721 0.5787 8.9119 0.5559 8.8575 0.5805 8.8911 0.5767 8.8972 0.5494 0.5774 8.8863 0.5567 0.5755 8.8649 0.5800 0.5575 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6851 -0.4209 -0.4214 -0.4014 -0.7857 0.4630 0.4523 0.4346 0.4458 -0.8746 0.4410 -0.8929 0.4445 0.4279 0.4213 -0.9119 0.4441 -0.8575 0.4195 -0.8911 0.4233 -0.8972 0.4506 0.4226 -0.8863 0.4433 0.4245 -0.8649 0.4200 0.4425 3.6855 0.9912 0.9817 1.0007 1.8630 0.8005 0.8087 0.8395 0.8297 1.6636 0.8302 1.6438 0.8289 0.8163 0.8336 1.6466 0.8237 1.6567 0.8063 1.6447 0.8230 1.6379 0.8151 0.8353 1.6468 0.8318 0.8180 1.6630 0.8083 0.8299 3.6855 0.9912 0.9817 1.0007 1.8630 0.8005 0.8087 0.8395 0.8297 1.6636 0.8302 1.6438 0.8289 0.8163 0.8336 1.6466 0.8237 1.6567 0.8063 1.6447 0.8230 1.6379 0.8151 0.8353 1.6468 0.8318 0.8180 1.6630 0.8083 0.8299 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8189 0.8644 0.9550 0.9025 0.6629 0.1210 0.1118 0.1318 0.7238 0.6882 0.1502 0.1615 0.6693 0.6998 0.7717 0.1475 0.1314 0.6838 0.7527 0.1451 0.6894 0.8045 0.7694 0.1607 0.6973 0.7485 0.6724 0.7761 0.7984 0.6822 0 1 0 2 0 3 0 4 4 5 4 16 4 22 5 27 6 17 7 15 7 24 8 11 8 19 9 10 9 13 9 29 10 15 11 12 11 14 12 21 15 16 17 18 19 20 19 25 21 22 21 23 24 25 24 26 27 28 27 29 -0.013438638 -1009.954548977625 3.80013 -4.33363 -0.53350 13.19956 -14.49498 -1.29542 -1.20836 1.94954 0.74118 1.58496 4.02865 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.3911,-1.2331,.325;.5777,-1.5263,-.677;-1.6488,-1.1428,-.33;-.45,-2.2911,1.2363;-.0175,.0044,.97;-.52,.118,1.8005;2.2944,-2.0686,.0199;-1.1093,1.9349,-1.2767;1.7272,1.1816,-2.3482;-3.2719,1.205,.8185;-2.5828,1.7957,.4584;2.0852,2.4009,-1.1322;2.4148,1.8813,-.3701;-3.148,.4032,.3004;1.1932,2.6677,-.8749;-.928,2.2944,-.3831;-.5276,1.5372,.0836;3.0394,-2.1511,.6286;2.6085,-2.3574,1.4606;1.3983,.4399,-2.9046;1.3656,-.3062,-2.2988;2.6689,.7802,1.0452;1.731,.5369,1.1479;3.0879,-.0664,.8412;-1.2948,.8802,-2.75;-.3412,.7508,-2.9486;-1.5459,.074,-2.2901;-1.9215,.1573,3.0058;-2.1005,-.7823,2.9259;-2.5036,.5825,2.3419; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1077.6442242971 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.979e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.025 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.3911,-1.2331,.325;.5777,-1.5263,-.677;-1.6488,-1.1428,-.33;-.45,-2.2911,1.2363;-.0175,.0044,.97;-.52,.118,1.8005;2.2944,-2.0686,.0199;-1.1093,1.9349,-1.2767;1.7272,1.1816,-2.3482;-3.2719,1.205,.8185;-2.5828,1.7957,.4584;2.0852,2.4009,-1.1322;2.4148,1.8813,-.3701;-3.148,.4032,.3004;1.1932,2.6677,-.8749;-.928,2.2944,-.3831;-.5276,1.5372,.0836;3.0394,-2.1511,.6286;2.6085,-2.3574,1.4606;1.3983,.4399,-2.9046;1.3656,-.3062,-2.2988;2.6689,.7802,1.0452;1.731,.5369,1.1479;3.0879,-.0664,.8412;-1.2948,.8802,-2.75;-.3412,.7508,-2.9486;-1.5459,.074,-2.2901;-1.9215,.1573,3.0058;-2.1005,-.7823,2.9259;-2.5036,.5825,2.3419; -1010.04904480 1077.64422430 -2087.69326910 -3563.98432344 1476.29105434 -2014.05818249 1004.00913770 2.00601579 60.999930290619 60.999930290619 121.999860581238 -64.206479203684 -5.520353398382 -69.726832602065 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -678.5898 -678.3254 -678.1157 -527.3992 -527.2546 -527.2327 -526.7729 -526.7563 -526.7144 -526.7066 -526.6795 -526.6668 -188.6715 -32.2485 -31.0447 -30.8398 -27.4771 -27.4361 -27.1075 -27.0514 -26.8368 -26.7345 -26.4963 -26.4062 -26.1929 -14.0288 -13.1652 -13.1088 -12.9250 -12.7599 -12.5894 -12.5789 -12.5411 -12.4319 -12.3324 -11.8264 -11.7033 -10.1721 -9.8983 -9.6952 -9.5235 -9.4737 -9.3739 -9.2682 -9.1436 -9.0555 -8.8772 -8.7391 -8.5078 -8.4579 -8.2135 -7.7238 -7.1491 -7.1097 -6.9040 -6.7036 -6.6608 -6.6407 -6.5300 -6.4681 -6.3442 5.5603 6.3905 6.7564 7.6105 7.8396 8.6575 8.9263 9.1757 9.8876 10.0184 10.7521 11.0864 11.3461 11.5892 11.7727 11.8889 12.3215 12.3988 12.5909 12.9091 14.2698 16.1359 16.8522 17.3630 18.2691 25.6465 25.7627 25.9113 26.0720 26.6481 27.1286 27.5028 27.8725 27.9793 28.3336 28.8393 29.0073 29.2000 29.3781 29.7208 29.8983 30.1857 30.2599 30.3583 30.8504 31.2425 31.3230 31.5831 31.8840 32.1783 32.8418 32.9415 33.2589 33.5837 33.8098 33.8905 34.0551 34.4018 34.6310 34.9245 35.2282 35.3498 35.7479 36.1194 36.2964 36.5403 36.9095 36.9867 37.3310 38.0591 38.6361 38.8763 39.4940 39.7616 40.1914 40.7774 40.8765 41.5682 42.0221 42.4377 42.8888 43.5768 43.7665 44.1607 44.9937 45.7967 48.3305 49.2761 49.6293 50.3448 50.6499 50.9554 51.1691 51.3297 51.4620 51.5236 51.6731 51.6990 51.7338 51.8145 51.8510 52.0101 52.0766 52.1748 52.2306 52.2626 52.3465 52.3908 52.5041 52.5597 52.6379 52.9776 53.1063 53.1488 53.3077 53.4193 54.1109 54.9361 55.4281 55.8399 56.1694 57.1482 57.2162 57.7665 57.8874 58.2142 58.7659 60.0220 60.4829 66.5776 68.7354 69.4322 70.1554 70.3770 70.7884 71.1514 71.2929 71.6851 72.4704 72.7815 73.5380 75.0475 76.0103 76.4126 76.7427 77.0543 77.2943 77.5922 78.0076 78.4043 78.5975 88.5688 90.8090 92.0251 92.5304 274.0398 690.7221 692.6030 692.8712 695.2596 696.2031 696.6523 698.2188 698.8861 700.0641 893.8935 894.5007 902.2388 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.685224 -0.420952 -0.421471 -0.401254 -0.785565 0.462906 0.452378 0.434676 0.445825 -0.874640 0.440832 -0.892918 0.444422 0.428156 0.421302 -0.911798 0.443866 -0.857462 0.419393 -0.891127 0.423282 -0.897274 0.450624 0.422633 -0.886283 0.443371 0.424449 -0.864707 0.419852 0.442262 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3148 9.4210 9.4215 9.4013 8.7856 0.5371 0.5476 0.5653 0.5542 8.8746 0.5592 8.8929 0.5556 0.5718 0.5787 8.9118 0.5561 8.8575 0.5806 8.8911 0.5767 8.8973 0.5494 0.5774 8.8863 0.5566 0.5756 8.8647 0.5801 0.5577 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6852 -0.4210 -0.4215 -0.4013 -0.7856 0.4629 0.4524 0.4347 0.4458 -0.8746 0.4408 -0.8929 0.4444 0.4282 0.4213 -0.9118 0.4439 -0.8575 0.4194 -0.8911 0.4233 -0.8973 0.4506 0.4226 -0.8863 0.4434 0.4244 -0.8647 0.4199 0.4423 3.6853 0.9911 0.9818 1.0010 1.8631 0.8007 0.8086 0.8395 0.8297 1.6638 0.8303 1.6437 0.8289 0.8163 0.8336 1.6466 0.8239 1.6568 0.8063 1.6447 0.8230 1.6379 0.8151 0.8353 1.6470 0.8316 0.8181 1.6630 0.8083 0.8301 3.6853 0.9911 0.9818 1.0010 1.8631 0.8007 0.8086 0.8395 0.8297 1.6638 0.8303 1.6437 0.8289 0.8163 0.8336 1.6466 0.8239 1.6568 0.8063 1.6447 0.8230 1.6379 0.8151 0.8353 1.6470 0.8316 0.8181 1.6630 0.8083 0.8301 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.8187 0.8637 0.9555 0.9029 0.6629 0.1208 0.1117 0.1319 0.7237 0.6880 0.1504 0.1614 0.6694 0.7002 0.7711 0.1479 0.1311 0.6839 0.7526 0.1450 0.6899 0.8046 0.7694 0.1606 0.6974 0.7484 0.6724 0.7760 0.7986 0.6821 0 1 0 2 0 3 0 4 4 5 4 16 4 22 5 27 6 17 7 15 7 24 8 11 8 19 9 10 9 13 9 29 10 15 11 12 11 14 12 21 15 16 17 18 19 20 19 25 21 22 21 23 24 25 24 26 27 28 27 29 -0.013437486 -1009.954557612909 3.80951 -4.33417 -0.52467 13.20145 -14.50338 -1.30193 -1.19142 1.93987 0.74846 1.59075 4.04336 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.391,-1.234,.3241;.5784,-1.5263,-.6776;-1.6486,-1.1441,-.3317;-.4502,-2.2922,1.2352;-.0182,.0033,.9703;-.5207,.1169,1.801;2.2946,-2.0685,.0197;-1.1101,1.9349,-1.2756;1.7277,1.181,-2.348;-3.2708,1.2026,.8179;-2.5843,1.7951,.4561;2.0854,2.4006,-1.1323;2.4144,1.8811,-.3699;-3.1453,.4012,.3;1.1937,2.6682,-.8753;-.9268,2.2953,-.3829;-.5277,1.5377,.0842;3.0406,-2.1507,.6277;2.6106,-2.3582,1.4601;1.3983,.4393,-2.9043;1.3654,-.3067,-2.2984;2.6681,.7799,1.0456;1.7304,.5364,1.1487;3.0867,-.0662,.8404;-1.2949,.8818,-2.7499;-.3412,.7514,-2.9486;-1.5473,.0757,-2.29;-1.9215,.1603,3.0066;-2.1022,-.7797,2.9298;-2.5042,.5843,2.3423; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1077.5873978227 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.981e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.027 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.391,-1.234,.3241;.5784,-1.5263,-.6776;-1.6486,-1.1441,-.3317;-.4502,-2.2922,1.2352;-.0182,.0033,.9703;-.5207,.1169,1.801;2.2946,-2.0685,.0197;-1.1101,1.9349,-1.2756;1.7277,1.181,-2.348;-3.2708,1.2026,.8179;-2.5843,1.7951,.4561;2.0854,2.4006,-1.1323;2.4144,1.8811,-.3699;-3.1453,.4012,.3;1.1937,2.6682,-.8753;-.9268,2.2953,-.3829;-.5277,1.5377,.0842;3.0406,-2.1507,.6277;2.6106,-2.3582,1.4601;1.3983,.4393,-2.9043;1.3654,-.3067,-2.2984;2.6681,.7799,1.0456;1.7304,.5364,1.1487;3.0867,-.0662,.8404;-1.2949,.8818,-2.7499;-.3412,.7514,-2.9486;-1.5473,.0757,-2.29;-1.9215,.1603,3.0066;-2.1022,-.7797,2.9298;-2.5042,.5843,2.3423; -1010.04903737 1077.58739782 -2087.63643520 -3563.87591667 1476.23948147 -2014.05602767 1004.00699029 2.00601793 60.999930131316 60.999930131316 121.999860262631 -64.206209643247 -5.520320825063 -69.726530468310 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -678.5897 -678.3253 -678.1140 -527.4000 -527.2558 -527.2346 -526.7702 -526.7575 -526.7131 -526.7046 -526.6769 -526.6636 -188.6716 -32.2469 -31.0438 -30.8385 -27.4784 -27.4333 -27.1058 -27.0516 -26.8351 -26.7323 -26.4953 -26.4028 -26.1910 -14.0277 -13.1627 -13.1073 -12.9275 -12.7571 -12.5865 -12.5771 -12.5387 -12.4307 -12.3308 -11.8246 -11.7023 -10.1702 -9.8974 -9.6994 -9.5227 -9.4724 -9.3727 -9.2662 -9.1430 -9.0543 -8.8761 -8.7383 -8.5075 -8.4560 -8.2125 -7.7211 -7.1493 -7.1112 -6.9039 -6.7023 -6.6588 -6.6387 -6.5286 -6.4670 -6.3416 5.5603 6.3888 6.7546 7.6102 7.8401 8.6595 8.9271 9.1784 9.8887 10.0168 10.7541 11.0860 11.3440 11.5908 11.7715 11.8900 12.3223 12.3976 12.5883 12.9087 14.2679 16.1351 16.8497 17.3629 18.2673 25.6477 25.7600 25.9117 26.0727 26.6513 27.1277 27.5044 27.8726 27.9807 28.3251 28.8396 29.0064 29.2014 29.3804 29.7205 29.8987 30.1893 30.2596 30.3618 30.8520 31.2444 31.3229 31.5847 31.8862 32.1823 32.8440 32.9461 33.2612 33.5865 33.8122 33.8883 34.0597 34.4024 34.6306 34.9225 35.2270 35.3494 35.7475 36.1168 36.2924 36.5373 36.9090 36.9813 37.3323 38.0586 38.6353 38.8728 39.4930 39.7583 40.1899 40.7750 40.8749 41.5654 42.0224 42.4400 42.8972 43.5825 43.7725 44.1615 44.9963 45.8022 48.3290 49.2708 49.6312 50.3444 50.6521 50.9524 51.1693 51.3303 51.4634 51.5239 51.6741 51.7010 51.7349 51.8161 51.8514 52.0121 52.0766 52.1757 52.2329 52.2626 52.3485 52.3903 52.4999 52.5589 52.6401 52.9817 53.1048 53.1494 53.3088 53.4171 54.1144 54.9376 55.4255 55.8398 56.1719 57.1478 57.2113 57.7637 57.8852 58.2139 58.7632 60.0246 60.4812 66.5726 68.7335 69.4285 70.1474 70.3786 70.7866 71.1497 71.2911 71.6908 72.4623 72.7779 73.5321 75.0454 76.0087 76.4041 76.7489 77.0559 77.2826 77.5957 78.0117 78.3992 78.5975 88.5651 90.8024 92.0214 92.5320 274.0342 690.7210 692.6028 692.8712 695.2598 696.2014 696.6535 698.2185 698.8889 700.0624 893.8834 894.4972 902.2311 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.685464 -0.421002 -0.421603 -0.401141 -0.785646 0.462928 0.452394 0.434609 0.445838 -0.874651 0.440724 -0.892977 0.444384 0.428295 0.421382 -0.911751 0.443788 -0.857445 0.419331 -0.891198 0.423311 -0.897244 0.450598 0.422637 -0.886253 0.443421 0.424373 -0.864647 0.419652 0.442426 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3145 9.4210 9.4216 9.4011 8.7856 0.5371 0.5476 0.5654 0.5542 8.8747 0.5593 8.8930 0.5556 0.5717 0.5786 8.9118 0.5562 8.8574 0.5807 8.8912 0.5767 8.8972 0.5494 0.5774 8.8863 0.5566 0.5756 8.8646 0.5803 0.5576 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6855 -0.4210 -0.4216 -0.4011 -0.7856 0.4629 0.4524 0.4346 0.4458 -0.8747 0.4407 -0.8930 0.4444 0.4283 0.4214 -0.9118 0.4438 -0.8574 0.4193 -0.8912 0.4233 -0.8972 0.4506 0.4226 -0.8863 0.4434 0.4244 -0.8646 0.4197 0.4424 3.6849 0.9910 0.9816 1.0011 1.8629 0.8007 0.8086 0.8395 0.8297 1.6638 0.8304 1.6437 0.8289 0.8163 0.8335 1.6466 0.8239 1.6567 0.8064 1.6446 0.8230 1.6379 0.8152 0.8353 1.6470 0.8316 0.8182 1.6630 0.8084 0.8299 3.6849 0.9910 0.9816 1.0011 1.8629 0.8007 0.8086 0.8395 0.8297 1.6638 0.8304 1.6437 0.8289 0.8163 0.8335 1.6466 0.8239 1.6567 0.8064 1.6446 0.8230 1.6379 0.8152 0.8353 1.6470 0.8316 0.8182 1.6630 0.8084 0.8299 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.8184 0.8633 0.9558 0.9031 0.6628 0.1207 0.1117 0.1319 0.7236 0.6880 0.1505 0.1614 0.6694 0.7004 0.7708 0.1479 0.1310 0.6839 0.7526 0.1450 0.6901 0.8046 0.7693 0.1606 0.6975 0.7484 0.6723 0.7760 0.7989 0.6819 0 1 0 2 0 3 0 4 4 5 4 16 4 22 5 27 6 17 7 15 7 24 8 11 8 19 9 10 9 13 9 29 10 15 11 12 11 14 12 21 15 16 17 18 19 20 19 25 21 22 21 23 24 25 24 26 27 28 27 29 -0.013435784 -1009.954562501763 3.80352 -4.33427 -0.53075 13.20759 -14.50980 -1.30221 -1.18074 1.93243 0.75169 1.59452 4.05294 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.391,-1.234,.3241;.5784,-1.5263,-.6776;-1.6486,-1.1441,-.3317;-.4502,-2.2922,1.2352;-.0182,.0033,.9703;-.5207,.1169,1.801;2.2946,-2.0685,.0197;-1.1101,1.9349,-1.2756;1.7277,1.181,-2.348;-3.2708,1.2026,.8179;-2.5843,1.7951,.4561;2.0854,2.4006,-1.1323;2.4144,1.8811,-.3699;-3.1453,.4012,.3;1.1937,2.6682,-.8753;-.9268,2.2953,-.3829;-.5277,1.5377,.0842;3.0406,-2.1507,.6277;2.6106,-2.3582,1.4601;1.3983,.4393,-2.9043;1.3654,-.3067,-2.2984;2.6681,.7799,1.0456;1.7304,.5364,1.1487;3.0867,-.0662,.8404;-1.2949,.8818,-2.7499;-.3412,.7514,-2.9486;-1.5473,.0757,-2.29;-1.9215,.1603,3.0066;-2.1022,-.7797,2.9298;-2.5042,.5843,2.3423; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1077.5873978227 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.981e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.209 sec Total time needed 0.219 sec -1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.391,-1.234,.3241;.5784,-1.5263,-.6776;-1.6486,-1.1441,-.3317;-.4502,-2.2922,1.2352;-.0182,.0033,.9703;-.5207,.1169,1.801;2.2946,-2.0685,.0197;-1.1101,1.9349,-1.2756;1.7277,1.181,-2.348;-3.2708,1.2026,.8179;-2.5843,1.7951,.4561;2.0854,2.4006,-1.1323;2.4144,1.8811,-.3699;-3.1453,.4012,.3;1.1937,2.6682,-.8753;-.9268,2.2953,-.3829;-.5277,1.5377,.0842;3.0406,-2.1507,.6277;2.6106,-2.3582,1.4601;1.3983,.4393,-2.9043;1.3654,-.3067,-2.2984;2.6681,.7799,1.0456;1.7304,.5364,1.1487;3.0867,-.0662,.8404;-1.2949,.8818,-2.7499;-.3412,.7514,-2.9486;-1.5473,.0757,-2.29;-1.9215,.1603,3.0066;-2.1022,-.7797,2.9298;-2.5042,.5843,2.3423; -1010.04903163 1077.58739782 -2087.63642946 -3563.87549042 1476.23906097 -2014.05566828 1004.00663665 2.00601828 60.999930131592 60.999930131592 121.999860263184 -64.206199025476 -5.520320364289 -69.726519389765 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -678.5902 -678.3257 -678.1139 -527.3976 -527.2530 -527.2372 -526.7686 -526.7549 -526.7130 -526.7047 -526.6786 -526.6641 -188.6714 -32.2470 -31.0440 -30.8386 -27.4782 -27.4326 -27.1055 -27.0517 -26.8351 -26.7322 -26.4953 -26.4024 -26.1908 -14.0276 -13.1621 -13.1065 -12.9281 -12.7570 -12.5863 -12.5770 -12.5387 -12.4307 -12.3308 -11.8246 -11.7023 -10.1700 -9.8973 -9.6996 -9.5227 -9.4722 -9.3724 -9.2661 -9.1427 -9.0541 -8.8759 -8.7383 -8.5076 -8.4560 -8.2126 -7.7207 -7.1487 -7.1111 -6.9036 -6.7022 -6.6584 -6.6387 -6.5286 -6.4667 -6.3416 5.5604 6.3889 6.7548 7.6103 7.8401 8.6596 8.9271 9.1785 9.8889 10.0167 10.7543 11.0860 11.3442 11.5909 11.7717 11.8900 12.3223 12.3977 12.5886 12.9087 14.2680 16.1353 16.8498 17.3631 18.2675 25.6478 25.7600 25.9116 26.0728 26.6513 27.1278 27.5045 27.8727 27.9807 28.3253 28.8397 29.0067 29.2014 29.3806 29.7208 29.8988 30.1894 30.2597 30.3616 30.8521 31.2445 31.3231 31.5848 31.8863 32.1826 32.8440 32.9463 33.2613 33.5864 33.8123 33.8885 34.0597 34.4025 34.6307 34.9226 35.2272 35.3493 35.7477 36.1168 36.2925 36.5375 36.9091 36.9814 37.3323 38.0586 38.6353 38.8728 39.4930 39.7584 40.1899 40.7750 40.8749 41.5656 42.0224 42.4402 42.8972 43.5826 43.7726 44.1616 44.9964 45.8022 48.3291 49.2709 49.6312 50.3446 50.6525 50.9520 51.1698 51.3306 51.4638 51.5240 51.6743 51.7013 51.7349 51.8164 51.8512 52.0121 52.0768 52.1759 52.2329 52.2628 52.3486 52.3905 52.5000 52.5589 52.6403 52.9819 53.1049 53.1497 53.3091 53.4172 54.1145 54.9377 55.4255 55.8399 56.1723 57.1478 57.2112 57.7639 57.8854 58.2142 58.7633 60.0247 60.4814 66.5729 68.7336 69.4283 70.1476 70.3786 70.7869 71.1499 71.2915 71.6906 72.4626 72.7780 73.5323 75.0456 76.0084 76.4045 76.7490 77.0562 77.2829 77.5958 78.0116 78.3994 78.5976 88.5655 90.8024 92.0215 92.5320 274.0344 690.7212 692.6032 692.8727 695.2605 696.2014 696.6536 698.2180 698.8895 700.0635 893.8830 894.4971 902.2309 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.685466 -0.421010 -0.421610 -0.401142 -0.785623 0.462917 0.452382 0.434605 0.445840 -0.874685 0.440735 -0.892983 0.444387 0.428311 0.421387 -0.911752 0.443788 -0.857412 0.419317 -0.891202 0.423312 -0.897268 0.450606 0.422644 -0.886218 0.443410 0.424357 -0.864607 0.419632 0.442417 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3145 9.4210 9.4216 9.4011 8.7856 0.5371 0.5476 0.5654 0.5542 8.8747 0.5593 8.8930 0.5556 0.5717 0.5786 8.9118 0.5562 8.8574 0.5807 8.8912 0.5767 8.8973 0.5494 0.5774 8.8862 0.5566 0.5756 8.8646 0.5804 0.5576 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6855 -0.4210 -0.4216 -0.4011 -0.7856 0.4629 0.4524 0.4346 0.4458 -0.8747 0.4407 -0.8930 0.4444 0.4283 0.4214 -0.9118 0.4438 -0.8574 0.4193 -0.8912 0.4233 -0.8973 0.4506 0.4226 -0.8862 0.4434 0.4244 -0.8646 0.4196 0.4424 3.6849 0.9910 0.9816 1.0011 1.8630 0.8007 0.8086 0.8395 0.8297 1.6638 0.8304 1.6437 0.8289 0.8163 0.8335 1.6466 0.8239 1.6568 0.8064 1.6446 0.8230 1.6379 0.8151 0.8353 1.6470 0.8316 0.8182 1.6631 0.8084 0.8299 3.6849 0.9910 0.9816 1.0011 1.8630 0.8007 0.8086 0.8395 0.8297 1.6638 0.8304 1.6437 0.8289 0.8163 0.8335 1.6466 0.8239 1.6568 0.8064 1.6446 0.8230 1.6379 0.8151 0.8353 1.6470 0.8316 0.8182 1.6631 0.8084 0.8299 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8184 0.8633 0.9558 0.9031 0.6628 0.1207 0.1117 0.1319 0.7236 0.6880 0.1505 0.1614 0.6694 0.7004 0.7708 0.1478 0.1310 0.6839 0.7526 0.1450 0.6901 0.8046 0.7693 0.1606 0.6975 0.7484 0.6723 0.7760 0.7989 0.6820 0 1 0 2 0 3 0 4 4 5 4 16 4 22 5 27 6 17 7 15 7 24 8 11 8 19 9 10 9 13 9 29 10 15 11 12 11 14 12 21 15 16 17 18 19 20 19 25 21 22 21 23 24 25 24 26 27 28 27 29 -0.013435784 -1009.954556761720 3.80352 -4.33420 -0.53067 13.20759 -14.50977 -1.30219 -1.18074 1.93242 0.75167 1.59446 4.05281